CID 397624

Nsc705966

Structural Information

Molecular Formula
C48H76O8
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC6(CCCC6)CC(=O)O)C)COC(=O)CC7(CCCC7)CC(=O)O
InChI
InChI=1S/C48H76O8/c1-31(2)32-14-23-48(30-55-39(53)28-46(26-37(49)50)17-8-9-18-46)25-24-44(6)33(41(32)48)12-13-35-43(5)21-16-36(42(3,4)34(43)15-22-45(35,44)7)56-40(54)29-47(27-38(51)52)19-10-11-20-47/h31-36,41H,8-30H2,1-7H3,(H,49,50)(H,51,52)/t32-,33+,34-,35+,36-,41+,43-,44+,45+,48+/m0/s1
InChIKey
UJWZZNBMOISQRI-GPJAZRQCSA-N
Compound name
2-[1-[2-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

780.554 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.56128 282.3
[M+Na]+ 803.54322 278.1
[M-H]- 779.54672 284.2
[M+NH4]+ 798.58782 296.0
[M+K]+ 819.51716 273.7
[M+H-H2O]+ 763.55126 277.8
[M+HCOO]- 825.55220 270.5
[M+CH3COO]- 839.56785 285.0
[M+Na-2H]- 801.52867 268.8
[M]+ 780.55345 275.9
[M]- 780.55455 275.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.